MMsINC Database Search


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MMsINC code: MMs03193629

Type: Ionized
Formula: C₁₆H₁₉FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]C(C(O)c1ccccc1)C

InChI:

InChI=1/C16H18FNO/c1-12(16(19)14-5-3-2-4-6-14)18-11-13-7-9-15(17)10-8-13/h2-10,12,16,18-19H,11H2,1H3/p+1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.572 kcal/mol

Physical Properties
Molecular Weight: 260.332 g/mol	logS: -3.28854	SlogP: 2.3731	Reactive groups: 0

Topological Properties
Globularity: 0.071655	Sterimol/B1: 2.39396	Sterimol/B2: 2.59363	Sterimol/B3: 4.8933
Sterimol/B4: 5.08893	Sterimol/L: 16.7366

Surface and Volume Properties
Accessible surface: 510.521	Positive charged surface: 306.484	Negative charged surface: 204.037	Volume: 269.125
Hydrophobic surface: 445.197	Hydrophilic surface: 65.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03193628
PUBCHEM-ZINC05050089